1.0 2010-04-08 22:15:21 UTC 2019-11-26 03:19:38 UTC FDB020924 Alliofuroside A Constituent of Allium cepa (onion). Alliofuroside A is found in garden onion and onion-family vegetables. Alliofuroside A C44H72O18 889.0317 888.4718655 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol 105798-62-7 CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 HWYCRLFVQVFKPD-UHFFFAOYSA-N belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Steroidal saponins Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Aliphatic heteropolycyclic compounds 3-hydroxy delta-5-steroids Acetals Alkyl glycosides Cyclic alcohols and derivatives Delta-5-steroids Disaccharides Fatty acyl glycosides of mono- and disaccharides Furostanes and derivatives Hemiacetals Hydrocarbon derivatives O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans 22-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid Acetal Alcohol Aliphatic heteropolycyclic compound Alkyl glycoside Cyclic alcohol Delta-5-steroid Disaccharide Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furostane-skeleton Glycosyl compound Hemiacetal Hydrocarbon derivative Hydroxysteroid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Steroidal saponin Tetrahydrofuran logp -0.35 ALOGPS logs -3.15 ALOGPS solubility 6.29e-01 g/l ALOGPS melting_point Mp 164-166° logp -1.2 ChemAxon pka_strongest_acidic 11.56 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-[(2-{[6,16-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-14-yl]oxy}-4,5-dihydroxyoxan-3-yl)oxy]-6-methyloxane-3,4,5-triol ChemAxon average_mass 889.0317 ChemAxon mono_mass 888.4718655 ChemAxon smiles CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O ChemAxon formula C44H72O18 ChemAxon inchi InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 ChemAxon inchikey HWYCRLFVQVFKPD-UHFFFAOYSA-N ChemAxon polar_surface_area 287.14 ChemAxon refractivity 214.98 ChemAxon polarizability 94.08 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 44582 Specdb::NmrOneD 44583 Specdb::NmrOneD 44584 Specdb::NmrOneD 44585 Specdb::NmrOneD 44586 Specdb::NmrOneD 44587 Specdb::NmrOneD 44588 Specdb::NmrOneD 44589 Specdb::NmrOneD 44590 Specdb::NmrOneD 44591 Specdb::NmrOneD 44592 Specdb::NmrOneD 44593 Specdb::NmrOneD 44594 Specdb::NmrOneD 44595 Specdb::NmrOneD 44596 Specdb::NmrOneD 44597 Specdb::NmrOneD 44598 Specdb::NmrOneD 44599 Specdb::NmrOneD 44600 Specdb::NmrOneD 44601 Specdb::MsMs 320752 Specdb::MsMs 320753 Specdb::MsMs 320754 Specdb::MsMs 368203 Specdb::MsMs 368204 Specdb::MsMs 368205 Specdb::MsMs 2233846 Specdb::MsMs 2235109 Specdb::MsMs 2736569 Specdb::MsMs 2736570 Specdb::MsMs 2736571 Specdb::MsMs 2969205 Specdb::MsMs 2969206 Specdb::MsMs 2969207 HMDB41051 #<Reference:0x000055ce319c3970> Garden onion Type 1 specific Allium cepa 4679 22.0 22.0 22.0 mg/100 g Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Welsh onion Type 1 specific Allium fistulosum 35875